[Pw_forum] probelm in projwfc name list
asa aravindh
asaaravindh at yahoo.co.in
Tue Oct 9 13:05:27 CEST 2012
Dear PWSCF users,
I encountered a problem while calculating the projected dos.
When I run projwfc, the following error comes,
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 7
from projwfc : error # 1
reading projwfc namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Here is my input file,can anybody hint on what mistake I am committing??
----------------------------------------------------------------------------------------
&CONTROL
title = 'rutile' ,
calculation = 'nscf',
restart_mode = 'restart' ,
outdir = '/home/assaa/sw/PWSCF/TiO2-R/bulk/v1/k-446' ,
pseudo_dir = '/home/assaa/pseudo' ,
prefix = 'tio2-v1' ,
nstep = 100 ,
tstress = .true. ,
tprnfor = .true. ,
forc_conv_thr = 1.0D-2 ,
/
&SYSTEM
ibrav = 6,
celldm(1) = 8.679511466,
celldm(3) = 0.644 ,
nat = 6,
ntyp = 2,
ecutwfc = 30 ,
nspin = 1 ,
/
&ELECTRONS
electron_maxstep = 100 ,
startingpot = 'atomic' ,
mixing_beta = 0.5 ,
diagonalization = 'cg' ,
conv_thr = 1.D-6,
/
&IONS
/
&CELL
cell_dofree = 'all' ,
/
&INPUTPP
prefix = 'tio2-v1',
outdir = './',
io_choice = 'both',
Emax = 20,
deltaE = 0.01,
smoothing = 0.3,
/
ATOMIC_SPECIES
Ti 47.867 Ti.pbe-sp-van_ak.UPF
O 16 O.pbe-van_ak.UPF
ATOMIC_POSITIONS (Angstrom)
Ti 0.000000000 0.000000000 0.000000000
Ti 2.296500000 2.296500000 1.479000000
O 1.400900000 1.400900000 0.000000000
O 3.192100000 3.192100000 0.000000000
O 3.697400000 0.895600000 1.479000000
O 0.895600000 3.697400000 1.479000000
K_POINTS automatic
4 4 6 0 0 0
--------------------------------------------------------------------------------------
thanks in advance
Assa Aravindh,
Post Doc,
IMSC, chennai, India.
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